Information card for entry 2203171

Structure parameters

• Chemical name: Trifluoromethanesulfonic acid 2-(2,2,2-trifluoroacetylamino)pyridin-3-yl ester
• Formula: C8 H4 F6 N2 O4 S
• Calculated formula: C8 H4 F6 N2 O4 S
• SMILES: S(=O)(=O)(Oc1c(nccc1)NC(=O)C(F)(F)F)C(F)(F)F
• Title of publication: 2-(2,2,2-Trifluoroacetylamino)pyridin-3-yl trifluoromethanesulfonate
• Authors of publication: Huang, Xianghong; Liu, Haitao; Hu, Xiaobo; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o308 - o309
• a: 9.8702 ± 0.0005 Å
• b: 10.0063 ± 0.0005 Å
• c: 12.6434 ± 0.0006 Å
• α: 101.436 ± 0.001°
• β: 103.466 ± 0.001°
• γ: 95.981 ± 0.001°
• Cell volume: 1175.37 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes